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LaH7Au5

Alexandria ALEX

Alex-ID: agm007352086 · Space group: P1 (#1)

Basic Information

Formula
LaH7Au5
Alex-ID
agm007352086
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
159.44
ų
Cell a
5.0447
Å
Cell b
5.0524
Å
Cell c
6.9658
Å
α angle
84.93
°
β angle
93.31
°
γ angle
115.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaH7Au5
La
1.00 · 7.7%
H
7.00 · 53.8%
Au
5.00 · 38.5%

Energy & Stability

Energy above hull
0.1812
eV/atom
Formation energy
-0.0743
eV/atom
Corrected total energy
-44.9580
eV
Raw total energy
-44.9580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_451_spg1

Decomposition

LaAu6 H6Au La14Au51

Computed at

2025-05-27 21:38:47

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007352086).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007352086
data_agm007352086
_cell_length_a     5.04470
_cell_length_b     5.05242
_cell_length_c     6.96578
_cell_angle_alpha  84.93383
_cell_angle_beta   93.30821
_cell_angle_gamma  115.61026
_cell_volume       159.43768
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.77433 0.76011 0.78204 1.00000
  H1 H 0.73470 0.02113 0.46457 1.00000
  H2 H 0.39765 0.34123 0.00091 1.00000
  H3 H 0.89096 0.57573 0.14146 1.00000
  H4 H 0.55986 0.75355 0.13048 1.00000
  H5 H 0.42787 0.46621 0.47125 1.00000
  H6 H 0.38145 0.95446 0.77898 1.00000
  H7 H 0.97780 0.37545 0.77792 1.00000
  Au1 Au 0.41379 0.09729 0.52957 1.00000
  Au2 Au 0.42897 0.01359 0.05208 1.00000
  Au3 Au 0.06489 0.42919 0.52260 1.00000
  Au4 Au 0.06468 0.37541 0.04717 1.00000
  Au5 Au 0.88306 0.83666 0.30097 1.00000
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